ISDA: 5Y94

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8QC

IUPAC Name: 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccc2oncc2c1)c1ccccc1

InChI: InChI=1S/C13H10N2O3S/c16-19(17,12-4-2-1-3-5-12)15-11-6-7-13-10(8-11)9-14-18-13/h1-9,15H

InChI Key: VOAGWGOVVFIPST-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 Br N3 O4 S

Molecular weight: 426.285

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	5-bromanyl-2-methoxy-~{N}-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
InChIKey	InChI	1.03	DVWBDPNOOAMAKK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
SMILES	CACTVS	3.385	CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br

Chemical Database Mapping

Database	Reference ID
PubChem	134159771